[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate

C16H14ClNO5S — CID 42923501

IUPAC[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
SMILESCC(OC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO5S/c1-10(15(19)12-3-2-4-13(17)9-12)23-16(20)11-5-7-14(8-6-11)24(18,21)22/h2-10H,1H3,(H2,18,21,22)
InChIKeyYZLOYHHMXVLCLT-UHFFFAOYSA-N
MW367.81 g/mol
LogP2.42
Rot. Bonds5

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate (PubChem CID 42923501) has the molecular formula C16H14ClNO5S and a molecular weight of 367.81 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
PubChem CID42923501
Molecular FormulaC16H14ClNO5S
Molecular Weight367.81 g/mol
Exact Mass367.03
IUPAC Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
SMILESCC(OC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO5S/c1-10(15(19)12-3-2-4-13(17)9-12)23-16(20)11-5-7-14(8-6-11)24(18,21)22/h2-10H,1H3,(H2,18,21,22)
InChIKeyYZLOYHHMXVLCLT-UHFFFAOYSA-N
XLogP2.42
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911248
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911249
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 16572954
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate
CID 41476323
[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16572948
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16572837
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16572923
3-chloro-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46635500
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55367214
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 46790569

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate?
The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate (CID 42923501) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate.
What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate?
The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate is CC(OC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate?
The InChIKey is YZLOYHHMXVLCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S/c1-10(15(19)12-3-2-4-13(17)9-12)23-16(20)11-5-7-14(8-6-11)24(18,21)22/h2-10H,1H3,(H2,18,21,22).
What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate?
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate has a molecular weight of 367.81 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate is sourced from PubChem (CID 42923501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).